Rebecca Scutt

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drug discovery computational chemistry computeraided drug design molecule design scaffold hopping reprofiling molecular modeling free energy perturbation 3dqsar molecular dynamics contract research quantum mechanics ligand alignment library enumeration rgroup analysis docking electrostatics pocket detection 3drism dmta virtual screening cro drug design collaborative drug discovery software development ligand-based design structure-based design hit-to-lead assay scheduling compound management r-group replacement bioisostere replacement activity prediction qsar modeling electrostatic potential 3d visualization collaborative platform molecular interaction synthesis tracking research data management project integration user-friendly interface cloud-based solutions automated workflows chemical libraries lead optimization medicinal chemistry experimental design cro solutions scientific collaboration data security web-based software drug design software molecular docking binding affinity high-throughput screening computer-aided drug design molecule design enhancement integrated solutions complex analysis dynamic visualization real-time data project performance computational tools multi-parametric optimization data sharing platform information technology & services computer & network security